N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 219012
• 分子式: C21H21NO6
• 平均质量: 383.39454
• 单一同位素质量: 383.1368874
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)NC(CO)(CO)CO)C)c1ccccc1
• Canonical SMILES: OCC(NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)(CO)CO
• InChI: InChI=1S/C21H21NO6/c1-13-17(26)15-8-5-9-16(20(27)22-21(10-23,11-24)12-25)19(15)28-18(13)14-6-3-2-4-7-14/h2-9,23-25H,10-12H2,1H3,(H,22,27)
• InChIKey: GKDIFYNPPWNTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164274922
• PubChem CID: 16408939

理论计算性质

• Acid pKa: 13.514035
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.35048157
• LogD (pH = 7.4): 0.3504814
• Log P: 0.3504817
• 摩尔折射率: 103.7401 cm^3
• 极化性: 39.203823 Å^3
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds